2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine

C24H33N5O — CID 111945173

IUPAC2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(Cn2cnc3ccccc32)cc1)NCCCCOCC
InChIInChI=1S/C24H33N5O/c1-3-25-24(26-15-7-8-16-30-4-2)27-17-20-11-13-21(14-12-20)18-29-19-28-22-9-5-6-10-23(22)29/h5-6,9-14,19H,3-4,7-8,15-18H2,1-2H3,(H2,25,26,27)
InChIKeyTZLLVUOAJYFYOC-UHFFFAOYSA-N
MW407.56 g/mol
LogP3.96
Rot. Bonds11

About 2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine

2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine (PubChem CID 111945173) has the molecular formula C24H33N5O and a molecular weight of 407.56 g/mol. Its IUPAC name is 2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine.

Molecular Properties

Compound Name2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine
PubChem CID111945173
Molecular FormulaC24H33N5O
Molecular Weight407.56 g/mol
Exact Mass407.27
IUPAC Name2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(Cn2cnc3ccccc32)cc1)NCCCCOCC
InChIInChI=1S/C24H33N5O/c1-3-25-24(26-15-7-8-16-30-4-2)27-17-20-11-13-21(14-12-20)18-29-19-28-22-9-5-6-10-23(22)29/h5-6,9-14,19H,3-4,7-8,15-18H2,1-2H3,(H2,25,26,27)
InChIKeyTZLLVUOAJYFYOC-UHFFFAOYSA-N
XLogP3.96
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine
CID 110972119
2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-cyclopropyl-3-ethylguanidine
CID 110988468
2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111234423
2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111189244
2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111189243
2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111952055
1-(3-ethoxypropyl)-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine
CID 111223207
1-(4-ethoxybutyl)-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111231368
1-(4-ethoxybutyl)-3-ethyl-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111945553
2-[(4-cyanophenyl)methyl]-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111945937
1-(4-ethoxybutyl)-3-ethyl-2-[[4-(2-methylpropoxy)phenyl]methyl]guanidine
CID 111944247
2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111657170

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine?
The IUPAC name of 2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine (CID 111945173) is 2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine.
What is the SMILES notation for 2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine?
The canonical SMILES for 2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine is CCN/C(=N\Cc1ccc(Cn2cnc3ccccc32)cc1)NCCCCOCC.
What is the InChIKey of 2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine?
The InChIKey is TZLLVUOAJYFYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O/c1-3-25-24(26-15-7-8-16-30-4-2)27-17-20-11-13-21(14-12-20)18-29-19-28-22-9-5-6-10-23(22)29/h5-6,9-14,19H,3-4,7-8,15-18H2,1-2H3,(H2,25,26,27).
What are the key properties of 2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine?
2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine has a molecular weight of 407.56 g/mol, XLogP of 3.96, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine is sourced from PubChem (CID 111945173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).